tert-Butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate

HCID 20648576

ノート反応

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基本情報

CAS: 215918-21-1
標準SMILES: CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CO
InChIKey: KQLZXWXCBWPDAD-ZETCQYMHSA-N
分子式: C10H17F2NO3
平均分子量: 237.24 g/mol
単同位体質量: 237.11764973

名称と識別子

優先名称: tert-Butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
IUPAC: tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
英語名: (S)-tert-Butyl 4,4-difluoro-2-(hydroxymethyl)-pyrrolidine-1-carboxylate
分子式: C10H17F2NO3
分子量: 237.24

名称と別名

215918-21-1tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylateDTXSID00609254RefChem:891744DTXCID80560011993-834-8(S)-tert-Butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylateMFCD12755205(S)-tert-Butyl 4,4-difluoro-2-(hydroxymethyl)-pyrrolidine-1-carboxylatetert-butyl (S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate(S)-1-Boc-4,4-difluoro-2-(hydroxymethyl)pyrrolidineSCHEMBL703952

名称をさらに表示

(2S)-N-Boc-4,4-difluoro-L-prolinol1-Pyrrolidinecarboxylic acid, 4,4-difluoro-2-(hydroxymethyl)-, 1,1-dimethylethyl ester, (2S)-

orb3027106(S)-1-BOC-2-(HYDROXYMETHYL)-4,4-DIFLUOROPYRROLIDINEQIA91821AKOS015841243AKOS015950312AS-39661SY097187CS-0036170

データベース識別子

CAS: 215918-21-1
PubChem CID: 20648576
DTXSID: DTXSID00609254
EC Number: 993-834-8

物性

構造計算による物性

XLogP: 1.3
極性表面積: 49.8 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 276

物理化学的性質

沸点: 293.4 · 293.4±40.0 °C(Predicted)
比重(密度): 1.21 · 1.21±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 14.77 · 14.77±0.10(Predicted)
InChI: 1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h7,14H,4-6H2,1-3H3/t7-/m0/s1
InChIKey: KQLZXWXCBWPDAD-ZETCQYMHSA-N
SMILES: CC(OC(N1CC(F)(F)C[C@H]1CO)=O)(C)C

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.